[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone

C33H44O4 — CID 121370975

IUPAC[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone
SMILESCOC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)c4ccc5cc(OC)ccc5c4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C33H44O4/c1-31(35)15-16-33(20-36-3)24(19-31)8-10-26-27-11-12-29(32(27,2)14-13-28(26)33)30(34)23-6-5-22-18-25(37-4)9-7-21(22)17-23/h5-7,9,17-18,24,26-29,35H,8,10-16,19-20H2,1-4H3/t24-,26-,27-,28-,29+,31+,32-,33+/m0/s1
InChIKeyGYJGKBWROHIMKF-WCKREYKLSA-N
MW504.71 g/mol
LogP7.07
Rot. Bonds5

About [(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone

[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone (PubChem CID 121370975) has the molecular formula C33H44O4 and a molecular weight of 504.71 g/mol. Its IUPAC name is [(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone.

Molecular Properties

Compound Name[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone
PubChem CID121370975
Molecular FormulaC33H44O4
Molecular Weight504.71 g/mol
Exact Mass504.32
IUPAC Name[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone
SMILESCOC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)c4ccc5cc(OC)ccc5c4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C33H44O4/c1-31(35)15-16-33(20-36-3)24(19-31)8-10-26-27-11-12-29(32(27,2)14-13-28(26)33)30(34)23-6-5-22-18-25(37-4)9-7-21(22)17-23/h5-7,9,17-18,24,26-29,35H,8,10-16,19-20H2,1-4H3/t24-,26-,27-,28-,29+,31+,32-,33+/m0/s1
InChIKeyGYJGKBWROHIMKF-WCKREYKLSA-N
XLogP7.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone?
The IUPAC name of [(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone (CID 121370975) is [(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone.
What is the SMILES notation for [(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone?
The canonical SMILES for [(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone is COC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)c4ccc5cc(OC)ccc5c4)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of [(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone?
The InChIKey is GYJGKBWROHIMKF-WCKREYKLSA-N. The full InChI is InChI=1S/C33H44O4/c1-31(35)15-16-33(20-36-3)24(19-31)8-10-26-27-11-12-29(32(27,2)14-13-28(26)33)30(34)23-6-5-22-18-25(37-4)9-7-21(22)17-23/h5-7,9,17-18,24,26-29,35H,8,10-16,19-20H2,1-4H3/t24-,26-,27-,28-,29+,31+,32-,33+/m0/s1.
What are the key properties of [(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone?
[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone has a molecular weight of 504.71 g/mol, XLogP of 7.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone is sourced from PubChem (CID 121370975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).